ACCESSION: MSBNK-Eawag-EQ366905
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3669
CH$NAME: Clomipramine
CH$NAME: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H23ClN2
CH$EXACT_MASS: 314.15498
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
CH$LINK: CAS
303-49-1
CH$LINK: CHEBI
47780
CH$LINK: KEGG
C06918
CH$LINK: PUBCHEM
CID:2801
CH$LINK: INCHIKEY
GDLIGKIOYRNHDA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2699
CH$LINK: COMPTOX
DTXSID6022844
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1623
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-9010000000-8b5307526ea875a06881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.97
57.0574 C3H7N+ 1 57.0573 1.22
58.0652 C3H8N+ 1 58.0651 0.76
71.073 C4H9N+ 1 71.073 0.69
84.0808 C5H10N+ 1 84.0808 0.65
86.0965 C5H12N+ 1 86.0964 0.4
91.0543 C7H7+ 1 91.0542 0.48
125.0155 C7H6Cl+ 1 125.0153 1.81
130.0653 C9H8N+ 1 130.0651 1.65
158.0965 C11H12N+ 1 158.0964 0.41
165.0701 C13H9+ 1 165.0699 1.29
179.0859 C14H11+ 1 179.0855 2.31
191.0731 C14H9N+ 1 191.073 0.57
192.081 C14H10N+ 1 192.0808 0.96
201.0344 C12H8ClN+ 1 201.034 2.1
204.0811 C15H10N+ 1 204.0808 1.44
206.0968 C15H12N+ 1 206.0964 1.77
207.1045 C15H13N+ 1 207.1043 1.3
212.0392 C14H9Cl+ 1 212.0387 2.36
214.0421 C13H9ClN+ 1 214.0418 1.34
220.1123 C16H14N+ 1 220.1121 1.25
226.0417 C14H9ClN+ 1 226.0418 -0.28
227.0499 C14H10ClN+ 1 227.0496 1.15
228.0577 C14H11ClN+ 1 228.0575 0.91
234.128 C17H16N+ 1 234.1277 1.13
235.1357 C17H17N+ 1 235.1356 0.59
240.0578 C15H11ClN+ 1 240.0575 1.4
241.0659 C15H12ClN+ 1 241.0653 2.5
242.0733 C15H13ClN+ 1 242.0731 0.89
254.0736 C16H13ClN+ 1 254.0731 2.07
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0495 5099620 9
57.0574 674355.2 1
58.0652 527489024 999
71.073 6628559.5 12
84.0808 981589 1
86.0965 219442320 415
91.0543 1139320.6 2
125.0155 741158.9 1
130.0653 847922.2 1
158.0965 941890.9 1
165.0701 1042156 1
179.0859 538328.1 1
191.0731 567838.8 1
192.081 8529800 16
201.0344 600402.7 1
204.0811 641365.1 1
206.0968 6685408.5 12
207.1045 12483016 23
212.0392 601358 1
214.0421 1062636.4 2
220.1123 13415328 25
226.0417 1316167.9 2
227.0499 85680392 162
228.0577 829685.8 1
234.128 5022768.5 9
235.1357 1309745.1 2
240.0578 979800.6 1
241.0659 630980.1 1
242.0733 21739686 41
254.0736 1792443 3
//
